N-{4-[2-hydroxy-3-(2-methylphenoxy)propanamido]-2-methylphenyl}pentanamide

• ChemBase编号: 430184
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(Nc1cc(c(NC(=O)CCCC)cc1)C)C(COc1c(C)cccc1)O
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C22H28N2O4/c1-4-5-10-21(26)24-18-12-11-17(13-16(18)3)23-22(27)19(25)14-28-20-9-7-6-8-15(20)2/h6-9,11-13,19,25H,4-5,10,14H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: GJAABACIWORTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-hydroxy-3-(2-methylphenoxy)propanamido]-2-methylphenyl}pentanamide
• IUPAC传统名: N-{4-[2-hydroxy-3-(2-methylphenoxy)propanamido]-2-methylphenyl}pentanamide
• 别名: N-(4-{[2-hydroxy-3-(2-methylphenoxy)propanoyl]amino}-2-methylphenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 12.072139
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.10394
• LogD (pH = 7.4): 4.1039314
• Log P: 4.1039405
• 摩尔折射率: 111.695 cm^3
• 极化性: 41.8754 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.71
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9